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标题: 求助：GGAU计算能带结构求助 [打印本页]

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Author: KIFOOY 时间: 2020-7-28 11:18
标题: 求助：GGAU计算能带结构求助
使用GGAU计算能带结构时，更改U值带隙没有发生变化，加U后与GGA结果相差不大，计算方法试过GGA结构优化，GGAU单点计算，能带计算，还有GGAU结构优化单点及能带计算，两种都用了，与文献值的加U值还是相差很大，与不加U的没有多少区别。。。。求助各位大佬，下图是单点计算的INCAR 文件
PREC = Normal
ISTART = 1
  ICHARG = 1
  LREAL = Auto
NWRITE = 2
NBLOCK = 1
NPAR = 2
NCORE = 12

# Electronic self-consistent
ENCUT = 500
ALGO = Fast
ISPIN = 2
NELMIN = 2
NELM = 300
EDIFF = 1.0e-04
LWAVE = .T.
  LCHARG = .T.
  ISMEAR = 0
SIGMA = 0.2

# Ionic relaxation
  IBRION = 2
  ISIF = 2
  NSW = 0
  POTIM = 0.2
EDIFFG = -0.02

# GGA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL =  1 2 2
LDAUU = 4.4 17.3 12.6
LDAUJ = 0.0 0.0 0.0
LMAXMIX = 4
LDAUPRINT = 2

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